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Chemical Mechanism and Atmospheric Degradation of C4F9N initiated by OH Radical: Ab Initio Kinetic Exploration
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  • Jun Zhao,
  • Yongjin Wang,
  • Biao Zhou,
  • Huiting Bian
Jun Zhao
Zhengzhou University

Corresponding Author:[email protected]

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Yongjin Wang
Zhengzhou University
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Biao Zhou
China University of Mining and Technology Beijing Campus
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Huiting Bian
Zhengzhou University
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This work presents a thoroughgoing theoretical study on the OH-initiated combustion chemical kinetics and atmospheric degradation of C4F9N by employing high-level quantum chemical methods and RRKM/master-equation theory. All the stationary points on potential energy surface were cautiously investigated at B3LYP/6-311++G(d,p) level for geometry optimizations, and thereby their single-point energies were refined by applying CCSD(T)/6-311++G(d,p) method. Based on quantum calculations, kinetics and branching ratios for the major channels were predicted within 300-3000 K and 0.01-100 atm by solving the RRKM/master-equations. The addition of OH to C4F9N generating M1 dominates the overall kinetics at low temperatures. Subsequently, its two β-scission channels of C-C bonds forming CF3CF2N=CF(OH)+CF3 (P8) and CF2=NCF(OH)CF3+CF3 (P9) become competitive and play a lead role in whole C4F9N+OH system at the corresponding high temperatures and elevated pressures. The formation of CF3 radical prompts two routes to potentially have the significant contribution to flame inhibition in actual applications. Additionally, the complex degradation pathways of C4F9N were also looked into by successively reacting with various oxides, including OH, O2, NO, HO2, to finally generate the removal products CF3CF2N(OOH)CF(OH)CF3 (Pd2), CF3CFO (Pd3-2), and CF3CF2NO (Pd4). The atmospheric lifetime of C4F9N is evaluated as 72 years regarding to one step addition between C4F9N and OH radical.
08 Mar 2022Submitted to International Journal of Quantum Chemistry
08 Mar 2022Submission Checks Completed
08 Mar 2022Assigned to Editor
08 Mar 2022Reviewer(s) Assigned
08 Mar 2022Review(s) Completed, Editorial Evaluation Pending
08 Mar 2022Editorial Decision: Revise Minor
20 Mar 20221st Revision Received
21 Mar 2022Submission Checks Completed
21 Mar 2022Assigned to Editor
21 Mar 2022Reviewer(s) Assigned
28 Jun 2022Review(s) Completed, Editorial Evaluation Pending
25 Jul 2022Editorial Decision: Revise Major
29 Sep 20222nd Revision Received
30 Sep 2022Submission Checks Completed
30 Sep 2022Assigned to Editor
30 Sep 2022Reviewer(s) Assigned
29 Oct 2022Review(s) Completed, Editorial Evaluation Pending
04 Nov 2022Editorial Decision: Accept